2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide

C12H8Br2ClNOS — CID 114021805

IUPAC2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1CCl)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br2ClNOS/c13-10-5-8(11(14)18-10)12(17)16-9-4-2-1-3-7(9)6-15/h1-5H,6H2,(H,16,17)
InChIKeyNPJYUQXRZOHEEU-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.26
Rot. Bonds3

About 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide

2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide (PubChem CID 114021805) has the molecular formula C12H8Br2ClNOS and a molecular weight of 409.53 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
PubChem CID114021805
Molecular FormulaC12H8Br2ClNOS
Molecular Weight409.53 g/mol
Exact Mass406.84
IUPAC Name2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1CCl)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br2ClNOS/c13-10-5-8(11(14)18-10)12(17)16-9-4-2-1-3-7(9)6-15/h1-5H,6H2,(H,16,17)
InChIKeyNPJYUQXRZOHEEU-UHFFFAOYSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid
CID 104952989
N-(2-acetylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 113237224
5-bromo-2-chloro-N-[2-(chloromethyl)phenyl]benzamide
CID 114298302
2-bromo-N-[2-(chloromethyl)phenyl]-5-methylbenzamide
CID 114298590
3-bromo-N-[2-(chloromethyl)phenyl]-2-fluorobenzamide
CID 107956658
2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
CID 107962087
2,5-dibromo-N-(2,4-dichlorophenyl)thiophene-3-carboxamide
CID 113237204
2,4-dichloro-N-[2-(chloromethyl)phenyl]benzamide
CID 114298395
2,5-dibromo-N-(4-chloro-2-iodophenyl)thiophene-3-carboxamide
CID 107961994
4-chloro-N-[2-(chloromethyl)phenyl]-2-fluorobenzamide
CID 114298237
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide
CID 114298566

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide (CID 114021805) is 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide is O=C(Nc1ccccc1CCl)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide?
The InChIKey is NPJYUQXRZOHEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClNOS/c13-10-5-8(11(14)18-10)12(17)16-9-4-2-1-3-7(9)6-15/h1-5H,6H2,(H,16,17).
What are the key properties of 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide?
2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 114021805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).